(1R)-2-bromo-1-(1,3,5-trimethylpyrazol-4-yl)ethanol

C8H13BrN2O — CID 83001320

IUPAC(1R)-2-bromo-1-(1,3,5-trimethylpyrazol-4-yl)ethanol
SMILESCc1nn(C)c(C)c1[C@@H](O)CBr
InChIInChI=1S/C8H13BrN2O/c1-5-8(7(12)4-9)6(2)11(3)10-5/h7,12H,4H2,1-3H3/t7-/m0/s1
InChIKeyLFXOWZJCRALLBL-ZETCQYMHSA-N
MW233.11 g/mol
LogP1.47
Rot. Bonds2

About (1R)-2-bromo-1-(1,3,5-trimethylpyrazol-4-yl)ethanol

(1R)-2-bromo-1-(1,3,5-trimethylpyrazol-4-yl)ethanol (PubChem CID 83001320) has the molecular formula C8H13BrN2O and a molecular weight of 233.11 g/mol. Its IUPAC name is (1R)-2-bromo-1-(1,3,5-trimethylpyrazol-4-yl)ethanol.

Molecular Properties

Compound Name(1R)-2-bromo-1-(1,3,5-trimethylpyrazol-4-yl)ethanol
PubChem CID83001320
Molecular FormulaC8H13BrN2O
Molecular Weight233.11 g/mol
Exact Mass232.02
IUPAC Name(1R)-2-bromo-1-(1,3,5-trimethylpyrazol-4-yl)ethanol
SMILESCc1nn(C)c(C)c1[C@@H](O)CBr
InChIInChI=1S/C8H13BrN2O/c1-5-8(7(12)4-9)6(2)11(3)10-5/h7,12H,4H2,1-3H3/t7-/m0/s1
InChIKeyLFXOWZJCRALLBL-ZETCQYMHSA-N
XLogP1.47
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.11
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)butan-1-ol
CID 105076282
1-(1,3,5-trimethylpyrazol-4-yl)decan-1-ol
CID 105084964
1-(1,3,5-trimethylpyrazol-4-yl)pent-4-en-1-ol
CID 105102312
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanol
CID 105106613
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanol
CID 105107249
cyclopropyl-(1,3,5-trimethylpyrazol-4-yl)methanol
CID 105105459
2-(4-chlorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanol
CID 105076709
2-(4-iodophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanol
CID 105101093
2-(5-bromo-2-pyridinyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanol
CID 105126285
2-(3,4-dichlorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanol
CID 105088082
2-(1,3-thiazol-5-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanol
CID 105123343
2-(1-propan-2-ylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanol
CID 105103448

Frequently Asked Questions

What is the IUPAC name of (1R)-2-bromo-1-(1,3,5-trimethylpyrazol-4-yl)ethanol?
The IUPAC name of (1R)-2-bromo-1-(1,3,5-trimethylpyrazol-4-yl)ethanol (CID 83001320) is (1R)-2-bromo-1-(1,3,5-trimethylpyrazol-4-yl)ethanol.
What is the SMILES notation for (1R)-2-bromo-1-(1,3,5-trimethylpyrazol-4-yl)ethanol?
The canonical SMILES for (1R)-2-bromo-1-(1,3,5-trimethylpyrazol-4-yl)ethanol is Cc1nn(C)c(C)c1[C@@H](O)CBr.
What is the InChIKey of (1R)-2-bromo-1-(1,3,5-trimethylpyrazol-4-yl)ethanol?
The InChIKey is LFXOWZJCRALLBL-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13BrN2O/c1-5-8(7(12)4-9)6(2)11(3)10-5/h7,12H,4H2,1-3H3/t7-/m0/s1.
What are the key properties of (1R)-2-bromo-1-(1,3,5-trimethylpyrazol-4-yl)ethanol?
(1R)-2-bromo-1-(1,3,5-trimethylpyrazol-4-yl)ethanol has a molecular weight of 233.11 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-bromo-1-(1,3,5-trimethylpyrazol-4-yl)ethanol is sourced from PubChem (CID 83001320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).